Dimethyl 4-(4-isopropylphenyl)-2,6-dimethyl-1,4-dihydro-3,5-pyridinedicarboxylate
CC1=C(C(C(=C(N1)C)C(=O)OC)c2ccc(cc2)C(C)C)C(=O)OC
InChI=1S/C20H25NO4/c1-11(2)14-7-9-15(10-8-14)18-16(19(22)24-5)12(3)21-13(4)17(18)20(23)25-6/h7-11,18,21H,1-6H3
KIDDUMMFQDUTSG-UHFFFAOYSA-N
CSID:625933, http://www.chemspider.com/Chemical-Structure.625933.html (accessed 05:20, Sep 23, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 4.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 412.07 (Adapted Stein & Brown method) Melting Pt (deg C): 146.17 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.49E-007 (Modified Grain method) Subcooled liquid VP: 4.22E-006 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 20.27 log Kow used: 4.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 160.62 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.60E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.551E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.14 (KowWin est) Log Kaw used: -8.832 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.972 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1956 Biowin2 (Non-Linear Model) : 0.9998 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5954 (weeks-months) Biowin4 (Primary Survey Model) : 3.7164 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4270 Biowin6 (MITI Non-Linear Model): 0.1599 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3352 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.000563 Pa (4.22E-006 mm Hg) Log Koa (Koawin est ): 12.972 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00533 Octanol/air (Koa) model: 2.3 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.161 Mackay model : 0.299 Octanol/air (Koa) model: 0.995 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 119.6885 E-12 cm3/molecule-sec Half-Life = 0.089 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.072 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 21.043749 E-17 cm3/molecule-sec Half-Life = 0.054 Days (at 7E11 mol/cm3) Half-Life = 1.307 Hrs Fraction sorbed to airborne particulates (phi): 0.23 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5374 Log Koc: 3.730 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.138E-003 L/mol-sec Kb Half-Life at pH 8: 5.307 years Kb Half-Life at pH 7: 53.072 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.485 (BCF = 305.7) log Kow used: 4.14 (estimated) Volatilization from Water: Henry LC: 3.6E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.014E+007 hours (1.256E+006 days) Half-Life from Model Lake : 3.288E+008 hours (1.37E+007 days) Removal In Wastewater Treatment: Total removal: 36.84 percent Total biodegradation: 0.37 percent Total sludge adsorption: 36.46 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.000313 0.812 1000 Water 10.8 900 1000 Soil 85.7 1.8e+003 1000 Sediment 3.53 8.1e+003 0 Persistence Time: 1.9e+003 hr
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